REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xzm_1_5 DATA FIRST_RESID 2 DATA SEQUENCE PVKRRNAGRS QKNRGHTRTV PCTNCGRQVA KDKAVKRYTV RDMVDPSSKR DATA SEQUENCE DIQQKLAFEN EKQGIPKLYV KLQYCISCAI HSRVVRVRCA EDRRIRRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 V N 0.861 120.778 119.914 0.005 0.000 2.481 3 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 3 V C 1.649 177.747 176.094 0.006 0.000 1.042 3 V CA -0.140 62.163 62.300 0.006 0.000 0.928 3 V CB 1.627 33.453 31.823 0.006 0.000 0.986 3 V HN 0.738 nan 8.190 nan 0.000 0.462 4 K N 2.956 123.361 120.400 0.007 0.000 2.214 4 K HA 0.260 4.580 4.320 -0.000 0.000 0.201 4 K C 0.744 177.349 176.600 0.008 0.000 1.049 4 K CA 0.389 56.681 56.287 0.008 0.000 0.978 4 K CB 0.449 32.955 32.500 0.009 0.000 0.842 4 K HN 0.687 nan 8.250 nan 0.000 0.474 5 R N -1.124 119.381 120.500 0.009 0.000 2.930 5 R HA 0.328 4.668 4.340 -0.000 0.000 0.257 5 R C 0.513 176.817 176.300 0.008 0.000 1.107 5 R CA -0.710 55.395 56.100 0.009 0.000 0.999 5 R CB 1.082 31.388 30.300 0.010 0.000 1.209 5 R HN -0.120 nan 8.270 nan 0.000 0.486 6 R N 0.133 120.637 120.500 0.008 0.000 2.105 6 R HA 0.126 4.466 4.340 -0.000 0.000 0.214 6 R C 0.709 177.014 176.300 0.008 0.000 1.091 6 R CA 1.030 57.134 56.100 0.007 0.000 1.007 6 R CB 0.260 30.563 30.300 0.006 0.000 0.912 6 R HN 0.475 nan 8.270 nan 0.000 0.450 7 N N 0.380 119.085 118.700 0.009 0.000 2.280 7 N HA 0.114 4.854 4.740 -0.000 0.000 0.192 7 N C 0.236 175.754 175.510 0.012 0.000 1.109 7 N CA 0.787 53.843 53.050 0.010 0.000 0.855 7 N CB 1.219 39.711 38.487 0.009 0.000 0.974 7 N HN 0.291 nan 8.380 nan 0.000 0.482 8 A N 0.076 122.903 122.820 0.012 0.000 2.799 8 A HA -0.179 4.141 4.320 -0.000 0.000 0.274 8 A C 1.558 179.152 177.584 0.017 0.000 1.393 8 A CA 1.929 53.974 52.037 0.014 0.000 0.909 8 A CB -1.835 17.173 19.000 0.014 0.000 1.012 8 A HN 0.773 nan 8.150 nan 0.000 0.653 9 G N -2.117 106.693 108.800 0.016 0.000 2.259 9 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 9 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 9 G C 0.158 175.069 174.900 0.019 0.000 1.001 9 G CA 0.915 46.026 45.100 0.019 0.000 0.627 9 G HN 2.035 nan 8.290 nan 0.000 0.501 10 R N -0.566 119.945 120.500 0.018 0.000 2.875 10 R HA 0.843 5.183 4.340 -0.000 0.000 0.251 10 R C 0.373 176.681 176.300 0.012 0.000 1.123 10 R CA 0.003 56.114 56.100 0.017 0.000 1.064 10 R CB 1.272 31.585 30.300 0.022 0.000 1.205 10 R HN 0.046 nan 8.270 nan 0.000 0.503 11 S N -0.322 115.384 115.700 0.010 0.000 2.593 11 S HA 0.080 4.550 4.470 -0.000 0.000 0.236 11 S C -0.300 174.303 174.600 0.005 0.000 0.991 11 S CA -0.377 57.826 58.200 0.005 0.000 0.963 11 S CB 0.277 63.477 63.200 0.001 0.000 0.865 11 S HN 0.482 nan 8.310 nan 0.000 0.488 12 Q N 1.774 121.580 119.800 0.009 0.000 2.257 12 Q HA 0.119 4.459 4.340 -0.000 0.000 0.273 12 Q C 0.628 176.633 176.000 0.009 0.000 1.153 12 Q CA 0.256 56.065 55.803 0.010 0.000 0.922 12 Q CB 0.423 29.173 28.738 0.021 0.000 1.242 12 Q HN 0.038 nan 8.270 nan 0.000 0.409 13 K N 1.827 122.230 120.400 0.005 0.000 2.387 13 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 13 K C 0.806 177.409 176.600 0.005 0.000 1.127 13 K CA 0.507 56.797 56.287 0.005 0.000 0.950 13 K CB 0.404 32.905 32.500 0.002 0.000 1.017 13 K HN 0.389 nan 8.250 nan 0.000 0.519 14 N N 0.655 119.357 118.700 0.003 0.000 2.531 14 N HA -0.029 4.711 4.740 -0.000 0.000 0.223 14 N C 0.029 175.544 175.510 0.008 0.000 1.023 14 N CA 0.044 53.096 53.050 0.004 0.000 1.124 14 N CB 0.236 38.723 38.487 0.000 0.000 1.427 14 N HN -0.098 nan 8.380 nan 0.000 0.558 15 R N 0.472 120.976 120.500 0.007 0.000 2.873 15 R HA 0.054 4.394 4.340 -0.000 0.000 0.267 15 R C 1.002 177.321 176.300 0.031 0.000 1.009 15 R CA 0.802 56.911 56.100 0.014 0.000 1.152 15 R CB -0.927 29.374 30.300 0.002 0.000 1.047 15 R HN 0.397 nan 8.270 nan 0.000 0.470 16 G N -0.575 108.255 108.800 0.049 0.000 2.603 16 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 16 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 16 G C -0.107 174.873 174.900 0.132 0.000 1.140 16 G CA 0.453 45.595 45.100 0.069 0.000 0.800 16 G HN 0.806 nan 8.290 nan 0.000 0.533 17 H N -0.377 118.695 119.070 0.003 0.000 2.865 17 H HA 0.609 5.165 4.556 0.000 0.000 0.362 17 H C -1.370 173.960 175.328 0.004 0.000 1.114 17 H CA -0.674 55.377 56.048 0.004 0.000 1.208 17 H CB 1.651 31.415 29.762 0.004 0.000 1.727 17 H HN -0.096 nan 8.280 nan 0.000 0.534 18 T N 4.793 119.205 114.554 -0.237 0.000 2.863 18 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 18 T C -0.088 174.381 174.700 -0.384 0.000 1.009 18 T CA -0.910 60.994 62.100 -0.325 0.000 0.989 18 T CB 1.522 70.340 68.868 -0.084 0.000 1.004 18 T HN 0.625 nan 8.240 nan 0.000 0.455 19 R N 1.447 121.762 120.500 -0.309 0.000 2.644 19 R HA 0.032 4.372 4.340 -0.000 0.000 0.265 19 R C 0.184 176.479 176.300 -0.009 0.000 0.985 19 R CA 0.475 56.492 56.100 -0.139 0.000 1.097 19 R CB 0.273 30.524 30.300 -0.081 0.000 0.931 19 R HN 0.688 nan 8.270 nan 0.000 0.419 20 T N 1.972 116.559 114.554 0.054 0.000 2.907 20 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 20 T C -0.788 173.939 174.700 0.044 0.000 1.004 20 T CA -0.699 61.441 62.100 0.068 0.000 1.063 20 T CB 1.116 70.038 68.868 0.090 0.000 0.992 20 T HN 0.279 nan 8.240 nan 0.000 0.483 21 V N 6.387 126.327 119.914 0.043 0.000 2.925 21 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 21 V C -2.325 173.795 176.094 0.044 0.000 1.104 21 V CA -2.003 60.322 62.300 0.041 0.000 0.954 21 V CB 2.575 34.422 31.823 0.041 0.000 1.022 21 V HN 0.833 nan 8.190 nan 0.000 0.427 22 P HA 0.181 nan 4.420 nan 0.000 0.285 22 P C -0.392 176.939 177.300 0.051 0.000 1.259 22 P CA -0.313 62.811 63.100 0.040 0.000 0.794 22 P CB 1.196 32.915 31.700 0.032 0.000 0.940 23 C N 3.789 123.116 119.300 0.045 0.000 2.651 23 C HA 0.033 4.493 4.460 -0.000 0.000 0.410 23 C C 2.284 177.299 174.990 0.041 0.000 1.372 23 C CA 0.554 59.603 59.018 0.052 0.000 1.707 23 C CB -1.546 26.206 27.740 0.020 0.000 2.501 23 C HN 0.677 nan 8.230 nan 0.000 0.598 24 T N 4.546 119.157 114.554 0.095 0.000 2.848 24 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 24 T C 1.649 176.341 174.700 -0.014 0.000 1.081 24 T CA 1.960 64.115 62.100 0.093 0.000 1.125 24 T CB -0.205 68.824 68.868 0.268 0.000 0.848 24 T HN 0.807 nan 8.240 nan 0.000 0.503 25 N N -0.520 118.107 118.700 -0.122 0.000 2.606 25 N HA 0.029 4.769 4.740 -0.000 0.000 0.208 25 N C 2.104 177.559 175.510 -0.091 0.000 1.046 25 N CA 1.112 54.066 53.050 -0.160 0.000 0.891 25 N CB 0.247 38.531 38.487 -0.339 0.000 1.344 25 N HN 0.554 nan 8.380 nan 0.000 0.437 26 C N -1.209 118.046 119.300 -0.076 0.000 2.551 26 C HA 0.549 5.009 4.460 -0.000 0.000 0.277 26 C C 1.650 176.627 174.990 -0.022 0.000 1.349 26 C CA 0.596 59.588 59.018 -0.043 0.000 1.750 26 C CB -0.002 27.715 27.740 -0.038 0.000 2.058 26 C HN 0.493 nan 8.230 nan 0.000 0.518 27 G N 0.951 109.743 108.800 -0.013 0.000 2.194 27 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 27 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 27 G C 0.341 175.246 174.900 0.008 0.000 0.987 27 G CA 0.263 45.364 45.100 0.002 0.000 0.635 27 G HN 0.911 nan 8.290 nan 0.000 0.520 28 R N 0.773 121.276 120.500 0.004 0.000 2.698 28 R HA 0.238 4.578 4.340 -0.000 0.000 0.266 28 R C -0.045 176.268 176.300 0.021 0.000 1.026 28 R CA 0.156 56.262 56.100 0.010 0.000 1.102 28 R CB 0.248 30.552 30.300 0.007 0.000 0.978 28 R HN 0.203 nan 8.270 nan 0.000 0.436 29 Q N 2.307 122.121 119.800 0.022 0.000 2.288 29 Q HA 0.263 4.603 4.340 -0.000 0.000 0.258 29 Q C -0.958 175.063 176.000 0.035 0.000 0.957 29 Q CA -0.134 55.687 55.803 0.030 0.000 0.919 29 Q CB 1.801 30.556 28.738 0.029 0.000 1.185 29 Q HN 0.345 nan 8.270 nan 0.000 0.408 30 V N 1.285 121.225 119.914 0.043 0.000 2.841 30 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 30 V C -0.601 175.524 176.094 0.052 0.000 1.090 30 V CA -1.090 61.239 62.300 0.047 0.000 0.930 30 V CB 2.171 34.025 31.823 0.052 0.000 1.014 30 V HN 0.876 nan 8.190 nan 0.000 0.425 31 A N 3.331 126.184 122.820 0.055 0.000 2.520 31 A HA 0.261 4.581 4.320 -0.000 0.000 0.245 31 A C 1.338 178.945 177.584 0.040 0.000 1.072 31 A CA 0.578 52.650 52.037 0.057 0.000 0.761 31 A CB 0.026 19.066 19.000 0.067 0.000 1.004 31 A HN 1.017 nan 8.150 nan 0.000 0.499 32 K N 2.047 122.462 120.400 0.026 0.000 1.990 32 K HA -0.305 4.015 4.320 -0.000 0.000 0.225 32 K C 1.623 178.233 176.600 0.017 0.000 1.053 32 K CA 2.581 58.879 56.287 0.018 0.000 0.982 32 K CB -0.361 32.138 32.500 -0.001 0.000 0.734 32 K HN 0.918 nan 8.250 nan 0.000 0.448 33 D N 0.412 120.817 120.400 0.009 0.000 2.200 33 D HA -0.309 4.331 4.640 -0.000 0.000 0.192 33 D C 1.845 178.155 176.300 0.016 0.000 1.008 33 D CA 2.077 56.081 54.000 0.008 0.000 0.872 33 D CB -0.358 40.445 40.800 0.005 0.000 0.923 33 D HN 0.498 nan 8.370 nan 0.000 0.447 34 K N 1.672 122.087 120.400 0.025 0.000 1.973 34 K HA 0.009 4.329 4.320 -0.000 0.000 0.210 34 K C 1.128 177.749 176.600 0.035 0.000 1.045 34 K CA 0.871 57.176 56.287 0.030 0.000 0.937 34 K CB -0.323 32.198 32.500 0.035 0.000 0.721 34 K HN 0.140 nan 8.250 nan 0.000 0.438 35 A N 1.433 124.279 122.820 0.044 0.000 2.613 35 A HA 0.104 4.424 4.320 -0.000 0.000 0.230 35 A C 0.131 177.746 177.584 0.052 0.000 1.051 35 A CA 0.042 52.115 52.037 0.060 0.000 0.754 35 A CB -0.127 18.915 19.000 0.070 0.000 0.979 35 A HN 0.220 nan 8.150 nan 0.000 0.510 36 V N 1.760 121.714 119.914 0.068 0.000 2.881 36 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 36 V C 0.401 176.488 176.094 -0.012 0.000 1.070 36 V CA 0.313 62.630 62.300 0.028 0.000 1.074 36 V CB 0.790 32.633 31.823 0.033 0.000 1.012 36 V HN 1.125 nan 8.190 nan 0.000 0.482 37 K N 2.451 122.820 120.400 -0.051 0.000 2.536 37 K HA 0.814 5.134 4.320 -0.000 0.000 0.269 37 K C -1.009 175.541 176.600 -0.084 0.000 0.965 37 K CA -1.074 55.177 56.287 -0.061 0.000 0.860 37 K CB 2.220 34.712 32.500 -0.012 0.000 1.423 37 K HN 0.538 nan 8.250 nan 0.000 0.438 38 R N 2.417 122.875 120.500 -0.071 0.000 2.937 38 R HA 0.018 4.358 4.340 -0.000 0.000 0.195 38 R C -1.865 174.459 176.300 0.040 0.000 1.522 38 R CA -0.582 55.495 56.100 -0.038 0.000 0.947 38 R CB 0.252 30.483 30.300 -0.116 0.000 1.503 38 R HN 0.671 nan 8.270 nan 0.000 0.491 39 Y N 2.739 123.011 120.300 -0.047 0.000 2.650 39 Y HA 0.136 4.686 4.550 -0.000 0.000 0.342 39 Y C 0.031 175.929 175.900 -0.002 0.000 1.110 39 Y CA 0.288 58.383 58.100 -0.009 0.000 1.438 39 Y CB 0.399 38.867 38.460 0.013 0.000 1.181 39 Y HN 0.358 nan 8.280 nan 0.000 0.526 40 T N 3.211 117.745 114.554 -0.034 0.000 2.940 40 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 40 T C -0.380 174.206 174.700 -0.189 0.000 1.033 40 T CA -0.696 61.369 62.100 -0.057 0.000 1.033 40 T CB 1.463 70.297 68.868 -0.055 0.000 1.079 40 T HN 0.794 nan 8.240 nan 0.000 0.496 41 V N -0.127 119.702 119.914 -0.143 0.000 2.284 41 V HA 0.621 4.741 4.120 -0.000 0.000 0.260 41 V C 0.250 176.206 176.094 -0.229 0.000 1.084 41 V CA -0.979 61.163 62.300 -0.263 0.000 0.894 41 V CB -0.524 31.193 31.823 -0.178 0.000 1.119 41 V HN 0.763 nan 8.190 nan 0.000 0.484 42 R N 2.775 123.125 120.500 -0.250 0.000 2.582 42 R HA 0.470 4.810 4.340 -0.000 0.000 0.271 42 R C -0.343 175.853 176.300 -0.174 0.000 1.078 42 R CA -0.046 55.952 56.100 -0.169 0.000 1.127 42 R CB 0.731 30.951 30.300 -0.134 0.000 1.038 42 R HN 0.846 nan 8.270 nan 0.000 0.500 43 D N 2.004 122.337 120.400 -0.113 0.000 2.256 43 D HA 0.155 4.795 4.640 -0.000 0.000 0.246 43 D C 1.005 177.264 176.300 -0.067 0.000 1.042 43 D CA -0.436 53.508 54.000 -0.094 0.000 0.841 43 D CB 1.186 41.945 40.800 -0.069 0.000 1.223 43 D HN 0.321 nan 8.370 nan 0.000 0.470 44 M N 1.279 120.844 119.600 -0.058 0.000 2.089 44 M HA -0.096 4.384 4.480 -0.000 0.000 0.257 44 M C 0.435 176.718 176.300 -0.027 0.000 1.071 44 M CA 1.411 56.689 55.300 -0.038 0.000 1.096 44 M CB -0.305 32.279 32.600 -0.027 0.000 1.330 44 M HN 0.189 nan 8.290 nan 0.000 0.403 45 V N 0.448 120.347 119.914 -0.025 0.000 2.960 45 V HA 0.211 4.331 4.120 -0.000 0.000 0.315 45 V C -0.004 176.079 176.094 -0.019 0.000 1.087 45 V CA -1.549 60.740 62.300 -0.018 0.000 0.982 45 V CB 1.961 33.777 31.823 -0.012 0.000 1.039 45 V HN 0.364 nan 8.190 nan 0.000 0.437 46 D N 3.096 123.487 120.400 -0.015 0.000 2.349 46 D HA 0.076 4.716 4.640 -0.000 0.000 0.239 46 D C -1.782 174.510 176.300 -0.013 0.000 1.315 46 D CA -0.705 53.286 54.000 -0.015 0.000 0.937 46 D CB 0.379 41.172 40.800 -0.011 0.000 1.133 46 D HN 0.312 nan 8.370 nan 0.000 0.489 47 P HA -0.236 nan 4.420 nan 0.000 0.203 47 P C 1.529 178.824 177.300 -0.008 0.000 0.967 47 P CA 1.271 64.364 63.100 -0.011 0.000 0.946 47 P CB -0.461 31.233 31.700 -0.010 0.000 0.690 48 S N -1.027 114.669 115.700 -0.007 0.000 2.461 48 S HA -0.147 4.323 4.470 -0.000 0.000 0.246 48 S C 2.228 176.826 174.600 -0.004 0.000 1.007 48 S CA 1.563 59.761 58.200 -0.005 0.000 0.976 48 S CB -1.134 62.064 63.200 -0.004 0.000 0.763 48 S HN 0.302 nan 8.310 nan 0.000 0.508 49 S N -0.096 115.600 115.700 -0.005 0.000 2.489 49 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 49 S C 1.650 176.248 174.600 -0.004 0.000 0.995 49 S CA 0.632 58.829 58.200 -0.005 0.000 0.934 49 S CB -0.139 63.057 63.200 -0.006 0.000 0.771 49 S HN 0.633 nan 8.310 nan 0.000 0.522 50 K N 0.908 121.305 120.400 -0.005 0.000 2.007 50 K HA 0.011 4.330 4.320 -0.000 0.000 0.206 50 K C 2.309 178.909 176.600 -0.000 0.000 1.047 50 K CA 1.175 57.460 56.287 -0.004 0.000 0.937 50 K CB -0.234 32.263 32.500 -0.006 0.000 0.718 50 K HN 0.265 nan 8.250 nan 0.000 0.438 51 R N 1.364 121.863 120.500 -0.001 0.000 2.133 51 R HA -0.169 4.171 4.340 -0.000 0.000 0.247 51 R C 1.781 178.082 176.300 0.002 0.000 1.151 51 R CA 1.736 57.836 56.100 0.000 0.000 0.971 51 R CB -0.437 29.863 30.300 -0.001 0.000 0.866 51 R HN 0.298 nan 8.270 nan 0.000 0.447 52 D N 0.487 120.888 120.400 0.001 0.000 2.178 52 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 52 D C 1.779 178.081 176.300 0.004 0.000 0.974 52 D CA 1.113 55.114 54.000 0.002 0.000 0.841 52 D CB 0.053 40.854 40.800 0.001 0.000 0.953 52 D HN 0.327 nan 8.370 nan 0.000 0.478 53 I N 0.513 121.086 120.570 0.005 0.000 3.226 53 I HA -0.090 4.080 4.170 -0.000 0.000 0.277 53 I C 2.195 178.319 176.117 0.012 0.000 1.243 53 I CA 0.290 61.595 61.300 0.008 0.000 1.459 53 I CB -0.025 37.980 38.000 0.007 0.000 1.093 53 I HN -0.142 nan 8.210 nan 0.000 0.453 54 Q N 0.671 120.477 119.800 0.010 0.000 2.137 54 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 54 Q C 2.075 178.082 176.000 0.011 0.000 0.960 54 Q CA 1.152 56.962 55.803 0.012 0.000 0.847 54 Q CB 0.012 28.755 28.738 0.008 0.000 0.915 54 Q HN 0.575 nan 8.270 nan 0.000 0.448 55 Q N 0.299 120.104 119.800 0.008 0.000 2.123 55 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 55 Q C 1.336 177.342 176.000 0.010 0.000 0.966 55 Q CA 0.698 56.505 55.803 0.007 0.000 0.845 55 Q CB 0.210 28.950 28.738 0.005 0.000 0.907 55 Q HN 0.058 nan 8.270 nan 0.000 0.439 56 K N 0.688 121.095 120.400 0.011 0.000 2.458 56 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 56 K C 0.712 177.324 176.600 0.021 0.000 1.024 56 K CA -0.123 56.172 56.287 0.014 0.000 1.108 56 K CB -0.281 32.225 32.500 0.011 0.000 0.846 56 K HN 0.109 nan 8.250 nan 0.000 0.518 57 L N 0.247 121.484 121.223 0.024 0.000 2.435 57 L HA 0.050 4.390 4.340 -0.000 0.000 0.258 57 L C 0.836 177.734 176.870 0.046 0.000 1.257 57 L CA 0.754 55.617 54.840 0.037 0.000 0.823 57 L CB 0.314 42.396 42.059 0.038 0.000 1.111 57 L HN 0.135 nan 8.230 nan 0.000 0.543 58 A N 0.565 123.430 122.820 0.075 0.000 1.758 58 A HA 0.294 4.614 4.320 -0.000 0.000 0.172 58 A C 0.397 178.057 177.584 0.126 0.000 1.924 58 A CA 0.007 52.099 52.037 0.091 0.000 1.449 58 A CB -1.097 17.963 19.000 0.101 0.000 1.075 58 A HN 0.655 nan 8.150 nan 0.000 0.777 59 F N 2.260 122.211 119.950 0.002 0.000 2.639 59 F HA -0.016 4.511 4.527 -0.000 0.000 0.276 59 F C 1.094 176.896 175.800 0.003 0.000 1.011 59 F CA 0.385 58.387 58.000 0.003 0.000 1.226 59 F CB 0.259 39.261 39.000 0.003 0.000 0.974 59 F HN 0.475 nan 8.300 nan 0.000 0.654 60 E N 1.411 121.076 120.200 -0.891 0.000 2.566 60 E HA -0.168 4.182 4.350 -0.000 0.000 0.272 60 E C -0.435 176.043 176.600 -0.204 0.000 1.229 60 E CA 0.607 56.675 56.400 -0.554 0.000 1.103 60 E CB -0.004 29.257 29.700 -0.732 0.000 1.040 60 E HN 0.442 nan 8.360 nan 0.000 0.479 61 N N 1.452 120.071 118.700 -0.135 0.000 2.733 61 N HA 0.073 4.813 4.740 -0.000 0.000 0.271 61 N C -0.483 175.004 175.510 -0.037 0.000 1.720 61 N CA -0.065 52.953 53.050 -0.052 0.000 0.803 61 N CB 0.835 39.298 38.487 -0.040 0.000 1.208 61 N HN 0.202 nan 8.380 nan 0.000 0.498 62 E N 0.855 121.041 120.200 -0.024 0.000 2.515 62 E HA -0.011 4.339 4.350 -0.000 0.000 0.201 62 E C 0.057 176.659 176.600 0.003 0.000 1.071 62 E CA 0.328 56.723 56.400 -0.009 0.000 0.880 62 E CB -0.014 29.692 29.700 0.010 0.000 0.828 62 E HN 0.180 nan 8.360 nan 0.000 0.540 63 K N -0.530 119.872 120.400 0.004 0.000 3.167 63 K HA -0.240 4.080 4.320 -0.000 0.000 0.272 63 K C -0.049 176.560 176.600 0.016 0.000 1.137 63 K CA 0.644 56.935 56.287 0.007 0.000 0.800 63 K CB -2.248 30.254 32.500 0.003 0.000 1.253 63 K HN 0.416 nan 8.250 nan 0.000 0.497 64 Q N -0.625 119.190 119.800 0.025 0.000 2.217 64 Q HA 0.214 4.554 4.340 -0.000 0.000 0.217 64 Q C 1.179 177.199 176.000 0.034 0.000 0.844 64 Q CA 0.216 56.039 55.803 0.033 0.000 0.957 64 Q CB 0.993 29.757 28.738 0.045 0.000 1.127 64 Q HN 0.529 nan 8.270 nan 0.000 0.503 65 G N 2.338 111.156 108.800 0.030 0.000 2.549 65 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.338 65 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.338 65 G C 0.050 174.969 174.900 0.032 0.000 1.342 65 G CA -0.279 44.837 45.100 0.027 0.000 0.935 65 G HN 0.320 nan 8.290 nan 0.000 0.534 66 I N 2.445 123.026 120.570 0.019 0.000 2.529 66 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 66 I C -1.592 174.531 176.117 0.010 0.000 1.082 66 I CA -1.382 59.926 61.300 0.015 0.000 1.406 66 I CB 1.018 39.019 38.000 0.002 0.000 1.405 66 I HN 0.199 nan 8.210 nan 0.000 0.548 67 P HA 0.081 nan 4.420 nan 0.000 0.268 67 P C -1.063 176.229 177.300 -0.014 0.000 1.204 67 P CA -0.095 63.023 63.100 0.029 0.000 0.768 67 P CB 0.356 32.084 31.700 0.047 0.000 0.842 68 K N 2.317 122.680 120.400 -0.061 0.000 2.218 68 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 68 K C 0.124 176.560 176.600 -0.273 0.000 1.022 68 K CA -0.745 55.431 56.287 -0.184 0.000 0.946 68 K CB 0.768 33.107 32.500 -0.269 0.000 1.000 68 K HN 0.429 nan 8.250 nan 0.000 0.468 69 L N 3.180 124.260 121.223 -0.238 0.000 2.397 69 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 69 L C -0.934 175.725 176.870 -0.351 0.000 1.148 69 L CA -0.265 54.467 54.840 -0.181 0.000 0.825 69 L CB 0.260 42.255 42.059 -0.106 0.000 1.117 69 L HN 0.542 nan 8.230 nan 0.000 0.456 70 Y N 3.547 123.774 120.300 -0.123 0.000 2.402 70 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 70 Y C -0.137 175.614 175.900 -0.248 0.000 0.960 70 Y CA -0.582 57.381 58.100 -0.228 0.000 1.228 70 Y CB 1.527 39.860 38.460 -0.212 0.000 1.120 70 Y HN 0.138 nan 8.280 nan 0.000 0.491 71 V N 5.015 124.815 119.914 -0.190 0.000 2.311 71 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 71 V C -0.437 175.549 176.094 -0.180 0.000 1.022 71 V CA -1.307 60.911 62.300 -0.138 0.000 0.830 71 V CB 0.938 32.707 31.823 -0.089 0.000 1.012 71 V HN 0.590 nan 8.190 nan 0.000 0.452 72 K N 5.302 125.656 120.400 -0.078 0.000 2.250 72 K HA 0.423 4.743 4.320 -0.000 0.000 0.285 72 K C -0.825 175.820 176.600 0.075 0.000 1.097 72 K CA -0.553 55.776 56.287 0.069 0.000 0.913 72 K CB 0.767 33.367 32.500 0.166 0.000 1.179 72 K HN 0.297 nan 8.250 nan 0.000 0.462 73 L N 3.191 124.448 121.223 0.056 0.000 2.276 73 L HA 0.213 4.553 4.340 -0.000 0.000 0.286 73 L C -0.389 176.486 176.870 0.008 0.000 1.061 73 L CA 0.131 54.980 54.840 0.016 0.000 0.807 73 L CB 1.033 43.020 42.059 -0.120 0.000 1.177 73 L HN 0.564 nan 8.230 nan 0.000 0.429 74 Q N 4.089 123.964 119.800 0.125 0.000 2.397 74 Q HA 0.372 4.712 4.340 -0.000 0.000 0.260 74 Q C -1.537 174.686 176.000 0.372 0.000 1.002 74 Q CA -0.545 55.352 55.803 0.157 0.000 0.716 74 Q CB 1.782 30.590 28.738 0.116 0.000 1.258 74 Q HN 0.356 nan 8.270 nan 0.000 0.477 75 Y N 0.586 120.905 120.300 0.031 0.000 2.361 75 Y HA 0.372 4.922 4.550 -0.000 0.000 0.332 75 Y C 0.660 176.577 175.900 0.028 0.000 1.101 75 Y CA -2.148 55.969 58.100 0.029 0.000 1.137 75 Y CB 0.874 39.351 38.460 0.028 0.000 1.207 75 Y HN 0.618 nan 8.280 nan 0.000 0.463 76 C N 2.373 121.769 119.300 0.160 0.000 2.398 76 C HA 0.493 4.953 4.460 -0.000 0.000 0.364 76 C C 1.755 176.804 174.990 0.099 0.000 1.219 76 C CA -0.969 58.108 59.018 0.100 0.000 2.312 76 C CB -0.586 27.186 27.740 0.054 0.000 2.428 76 C HN 0.802 nan 8.230 nan 0.000 0.564 77 I N 2.595 123.213 120.570 0.081 0.000 2.068 77 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 77 I C 2.584 178.739 176.117 0.064 0.000 1.046 77 I CA 2.237 63.581 61.300 0.074 0.000 1.306 77 I CB -1.928 36.103 38.000 0.053 0.000 1.023 77 I HN 0.811 nan 8.210 nan 0.000 0.399 78 S N 0.560 116.286 115.700 0.043 0.000 2.406 78 S HA -0.356 4.114 4.470 -0.000 0.000 0.242 78 S C 2.101 176.723 174.600 0.037 0.000 1.079 78 S CA 2.442 60.660 58.200 0.029 0.000 1.133 78 S CB -1.158 62.048 63.200 0.012 0.000 1.005 78 S HN 0.832 nan 8.310 nan 0.000 0.443 79 C N 0.738 120.053 119.300 0.025 0.000 2.611 79 C HA 0.670 5.130 4.460 -0.000 0.000 0.282 79 C C 2.713 177.724 174.990 0.035 0.000 1.321 79 C CA -0.060 58.974 59.018 0.027 0.000 1.747 79 C CB -1.225 26.488 27.740 -0.045 0.000 2.124 79 C HN 0.517 nan 8.230 nan 0.000 0.531 80 A N 2.255 125.111 122.820 0.060 0.000 1.903 80 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 80 A C 1.928 179.604 177.584 0.154 0.000 1.191 80 A CA 2.443 54.598 52.037 0.196 0.000 0.638 80 A CB -0.741 18.421 19.000 0.269 0.000 0.823 80 A HN 0.635 nan 8.150 nan 0.000 0.451 81 I N -1.375 119.264 120.570 0.115 0.000 2.036 81 I HA -0.303 3.867 4.170 -0.000 0.000 0.231 81 I C 2.384 178.552 176.117 0.086 0.000 1.044 81 I CA 2.115 63.471 61.300 0.094 0.000 1.315 81 I CB -0.938 37.115 38.000 0.088 0.000 1.051 81 I HN 0.603 nan 8.210 nan 0.000 0.391 82 H N 0.221 119.302 119.070 0.019 0.000 2.444 82 H HA -0.227 4.329 4.556 -0.000 0.000 0.294 82 H C 1.840 177.174 175.328 0.010 0.000 1.125 82 H CA 1.807 57.859 56.048 0.007 0.000 1.230 82 H CB -0.255 29.502 29.762 -0.009 0.000 1.361 82 H HN 0.253 nan 8.280 nan 0.000 0.508 83 S N 0.070 115.690 115.700 -0.133 0.000 2.871 83 S HA 0.110 4.580 4.470 -0.000 0.000 0.254 83 S C 0.462 175.033 174.600 -0.048 0.000 1.088 83 S CA 0.116 58.227 58.200 -0.147 0.000 1.166 83 S CB -0.655 62.514 63.200 -0.053 0.000 0.826 83 S HN 0.505 nan 8.310 nan 0.000 0.471 84 R N -1.115 119.340 120.500 -0.075 0.000 4.018 84 R HA -0.154 4.186 4.340 -0.000 0.000 0.412 84 R C -0.028 176.286 176.300 0.022 0.000 1.112 84 R CA 0.845 56.930 56.100 -0.025 0.000 1.358 84 R CB -2.671 27.610 30.300 -0.033 0.000 1.925 84 R HN 0.410 nan 8.270 nan 0.000 0.561 85 V N 2.313 122.268 119.914 0.068 0.000 2.405 85 V HA 0.183 4.303 4.120 -0.000 0.000 0.264 85 V C 0.630 176.763 176.094 0.064 0.000 1.048 85 V CA 0.333 62.682 62.300 0.081 0.000 0.966 85 V CB 1.180 33.103 31.823 0.166 0.000 1.015 85 V HN 0.181 nan 8.190 nan 0.000 0.477 86 V N 5.894 125.829 119.914 0.035 0.000 3.411 86 V HA -0.166 3.954 4.120 -0.000 0.000 0.484 86 V C 0.283 176.395 176.094 0.032 0.000 0.682 86 V CA 0.334 62.653 62.300 0.031 0.000 2.023 86 V CB -0.812 31.035 31.823 0.040 0.000 2.468 86 V HN 0.964 nan 8.190 nan 0.000 0.502 87 R N 3.582 124.095 120.500 0.022 0.000 2.540 87 R HA 0.691 5.031 4.340 -0.000 0.000 0.287 87 R C -0.274 176.039 176.300 0.021 0.000 0.980 87 R CA -1.005 55.108 56.100 0.021 0.000 0.966 87 R CB 1.716 32.025 30.300 0.015 0.000 1.106 87 R HN 0.546 nan 8.270 nan 0.000 0.480 88 V N 3.509 123.437 119.914 0.023 0.000 2.486 88 V HA -0.079 4.041 4.120 -0.000 0.000 0.290 88 V C 0.845 176.949 176.094 0.016 0.000 0.991 88 V CA 0.697 63.010 62.300 0.021 0.000 1.142 88 V CB -0.839 30.997 31.823 0.021 0.000 0.926 88 V HN 0.577 nan 8.190 nan 0.000 0.472 89 R N 3.462 123.971 120.500 0.015 0.000 2.500 89 R HA 0.504 4.844 4.340 -0.000 0.000 0.277 89 R C 0.408 176.715 176.300 0.010 0.000 1.026 89 R CA -0.525 55.581 56.100 0.012 0.000 1.058 89 R CB 1.249 31.556 30.300 0.011 0.000 1.078 89 R HN 0.958 nan 8.270 nan 0.000 0.509 90 C N 0.760 120.065 119.300 0.009 0.000 2.705 90 C HA 0.351 4.811 4.460 -0.000 0.000 0.365 90 C C 2.171 177.166 174.990 0.007 0.000 1.353 90 C CA 0.115 59.138 59.018 0.008 0.000 2.339 90 C CB 0.061 27.805 27.740 0.007 0.000 2.576 90 C HN 0.963 nan 8.230 nan 0.000 0.716 91 A N 1.517 124.341 122.820 0.007 0.000 1.877 91 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 91 A C 1.814 179.401 177.584 0.006 0.000 1.301 91 A CA 2.768 54.809 52.037 0.006 0.000 0.699 91 A CB -1.369 17.634 19.000 0.005 0.000 0.844 91 A HN 0.999 nan 8.150 nan 0.000 0.464 92 E N 0.173 120.376 120.200 0.005 0.000 2.347 92 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 92 E C 1.088 177.690 176.600 0.004 0.000 1.008 92 E CA 0.868 57.270 56.400 0.004 0.000 0.852 92 E CB -0.115 29.587 29.700 0.004 0.000 0.783 92 E HN 0.606 nan 8.360 nan 0.000 0.505 93 D N 0.510 120.913 120.400 0.005 0.000 2.363 93 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 93 D C 1.235 177.538 176.300 0.006 0.000 1.020 93 D CA 0.246 54.249 54.000 0.005 0.000 0.892 93 D CB 0.091 40.894 40.800 0.005 0.000 0.900 93 D HN 0.210 nan 8.370 nan 0.000 0.531 94 R N 0.266 120.770 120.500 0.006 0.000 2.235 94 R HA 0.088 4.428 4.340 -0.000 0.000 0.213 94 R C 1.786 178.090 176.300 0.006 0.000 1.059 94 R CA 0.411 56.515 56.100 0.007 0.000 0.997 94 R CB 0.208 30.513 30.300 0.008 0.000 0.884 94 R HN 0.027 nan 8.270 nan 0.000 0.462 95 R N 0.194 120.697 120.500 0.005 0.000 2.362 95 R HA 0.239 4.579 4.340 -0.000 0.000 0.227 95 R C 0.305 176.607 176.300 0.003 0.000 0.905 95 R CA -0.093 56.009 56.100 0.004 0.000 1.067 95 R CB 0.429 30.732 30.300 0.004 0.000 1.078 95 R HN 0.090 nan 8.270 nan 0.000 0.516 96 I N 2.182 122.754 120.570 0.003 0.000 2.556 96 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 96 I C 0.154 176.272 176.117 0.002 0.000 1.114 96 I CA 0.497 61.798 61.300 0.002 0.000 1.418 96 I CB 0.539 38.541 38.000 0.002 0.000 1.394 96 I HN -0.091 nan 8.210 nan 0.000 0.552 97 R N 6.640 127.141 120.500 0.000 0.000 2.439 97 R HA 0.510 4.850 4.340 -0.000 0.000 0.310 97 R C -0.831 175.468 176.300 -0.002 0.000 0.955 97 R CA -0.955 55.145 56.100 -0.001 0.000 0.853 97 R CB 1.617 31.916 30.300 -0.001 0.000 1.171 97 R HN 0.549 nan 8.270 nan 0.000 0.449 98 R N 1.806 122.305 120.500 -0.002 0.000 2.496 98 R HA -0.102 4.238 4.340 -0.000 0.000 0.326 98 R C -2.074 174.225 176.300 -0.002 0.000 1.032 98 R CA -0.109 55.989 56.100 -0.003 0.000 0.827 98 R CB -1.117 29.181 30.300 -0.004 0.000 2.368 98 R HN 0.611 nan 8.270 nan 0.000 0.490 99 P HA 0.000 nan 4.420 nan 0.000 0.216 99 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 99 P CB 0.000 31.700 31.700 -0.000 0.000 0.726